Coherent spin transport in a polyacetylene molecular wire

In this study, I theoretically investigated the conduction properties of polyacetylene molecular wires using the Landauer approach based on first-principles approximations. I clarified the influence of π-radicals, which are generated by irregular bond alternation, on the conductivity and transmission spin polarization. It was suggested that, unlike bulk polyacetylene, the presence of π-radicals at the single-molecule level can lead to changes in the conduction properties. Furthermore, I revealed that the behavior of conductivity and transmission spin polarization differs depending on the presence or absence of irregular bond alternation. These findings may provide guidelines for novel device design in the field of molecular electronics.